[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine

C13H15BrN2S — CID 79104004

IUPAC[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
SMILESNC(c1ccn(Cc2ccc(Br)s2)c1)C1CC1
InChIInChI=1S/C13H15BrN2S/c14-12-4-3-11(17-12)8-16-6-5-10(7-16)13(15)9-1-2-9/h3-7,9,13H,1-2,8,15H2
InChIKeyIXPXKNHCVLLPCV-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.77
Rot. Bonds4

About [1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine

[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine (PubChem CID 79104004) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is [1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine.

Molecular Properties

Compound Name[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
PubChem CID79104004
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
SMILESNC(c1ccn(Cc2ccc(Br)s2)c1)C1CC1
InChIInChI=1S/C13H15BrN2S/c14-12-4-3-11(17-12)8-16-6-5-10(7-16)13(15)9-1-2-9/h3-7,9,13H,1-2,8,15H2
InChIKeyIXPXKNHCVLLPCV-UHFFFAOYSA-N
XLogP3.77
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
The IUPAC name of [1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine (CID 79104004) is [1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine.
What is the SMILES notation for [1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
The canonical SMILES for [1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine is NC(c1ccn(Cc2ccc(Br)s2)c1)C1CC1.
What is the InChIKey of [1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
The InChIKey is IXPXKNHCVLLPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c14-12-4-3-11(17-12)8-16-6-5-10(7-16)13(15)9-1-2-9/h3-7,9,13H,1-2,8,15H2.
What are the key properties of [1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine has a molecular weight of 311.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine is sourced from PubChem (CID 79104004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).